8-chloro-7-[(4-methoxyphenyl)methoxy]-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase ID: 188401
• Molecular Formular: C20H17ClO4
• Molecular Mass: 356.79958
• Monoisotopic Mass: 356.0815367
• SMILES: c12c3c(oc(=O)c1CCC2)cc(c(c3)Cl)OCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)COc1cc2oc(=O)c3c(c2cc1Cl)CCC3
• InChI: InChI=1S/C20H17ClO4/c1-23-13-7-5-12(6-8-13)11-24-19-10-18-16(9-17(19)21)14-3-2-4-15(14)20(22)25-18/h5-10H,2-4,11H2,1H3
• InChIKey: WPQPNRRHYPPYKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-7-[(4-methoxyphenyl)methoxy]-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC Traditional name: 8-chloro-7-[(4-methoxyphenyl)methoxy]-1H,2H,3H-cyclopenta[c]chromen-4-one

Database IDs

• PubChem SID: 164244311
• PubChem CID: 978411

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.472323
• LogD (pH = 7.4): 4.472323
• Log P: 4.472323
• Molar Refractivity: 95.3303 cm^3
• Polarizability: 37.009335 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds